MMsINC Database Search


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MMsINC code: MMs00974226

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1C)C)CCC

InChI:

InChI=1/C20H22N2O2/c1-4-10-22-12-15-6-5-7-16(18(15)20(22)24)19(23)21-17-9-8-13(2)11-14(17)3/h5-9,11H,4,10,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5478 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.68078	SlogP: 4.18794	Reactive groups: 0

Topological Properties
Globularity: 0.0369279	Sterimol/B1: 2.32322	Sterimol/B2: 2.63665	Sterimol/B3: 3.71272
Sterimol/B4: 9.29148	Sterimol/L: 17.0307

Surface and Volume Properties
Accessible surface: 602.036	Positive charged surface: 397.336	Negative charged surface: 204.7	Volume: 325.125
Hydrophobic surface: 527.123	Hydrophilic surface: 74.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.